7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]-3-methoxy-phenyl]-1-isobutyl-2,3-dihydro-1-benzazepine-4-carboxamide
基本情報
- 標準SMILES
CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C(O)c4cccc[n+]4[O-])c(OC)c2)CCN3CC(C)C)cc1- InChIKey
NTSBSJYMWSWWEI-UHFFFAOYSA-N- 分子式
- C40H47N3O6
- 平均分子量
- 665.8 g/mol
名称と識別子
- 優先名称
- 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]-3-methoxy-phenyl]-1-isobutyl-2,3-dihydro-1-benzazepine-4-carboxamide
- IUPAC
- 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]-3-methoxyphenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
名称と別名
SCHEMBL5659039NTSBSJYMWSWWEI-UHFFFAOYSA-N1H-1-Benzazepine-4-carboxamide, 7-[4-(2-butoxyethoxy)phenyl]-2,3-dihydro-N-[4-[hydroxy(1-oxido-2-pyridinyl)methyl]-3-methoxyphenyl]-1-(2-methylpropyl)-7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy(1-oxidopyridin-2-yl)methyl]-3-methoxyphenyl]-1-isobutyl-2,3-dihydro-1H-1-benzazepine-4-carboxamide7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]-3-methoxy-phenyl]-1-isobutyl-2,3-dihydro-1-benzazepine-4-carboxamide
データベース識別子
- PubChem CID
- 3013423
- Nikkaji
- J2.059.062I
物性
構造計算による物性
- XLogP
- 6.8
- 極性表面積
- 106 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 15
- 重原子数
- 49
- 形式電荷
- 0
- 複雑度
- 1,020
関連反応
1 件
化合物ノート
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